methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate

C13H14O7 — CID 177412715

IUPACmethyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)[C@H](CC=O)c1cc(C(=O)OC)coc1=O
InChIInChI=1S/C13H14O7/c1-3-19-12(16)9(4-5-14)10-6-8(11(15)18-2)7-20-13(10)17/h5-7,9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyGIGTWVOFTFHNDM-SECBINFHSA-N
MW282.25 g/mol
LogP0.66
Rot. Bonds6

About methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate

methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate (PubChem CID 177412715) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate
PubChem CID177412715
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Namemethyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)[C@H](CC=O)c1cc(C(=O)OC)coc1=O
InChIInChI=1S/C13H14O7/c1-3-19-12(16)9(4-5-14)10-6-8(11(15)18-2)7-20-13(10)17/h5-7,9H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyGIGTWVOFTFHNDM-SECBINFHSA-N
XLogP0.66
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Methyl (4S)-4-((1E)-1-formyl-1-propen-1-yl)-3,4-dihydro-2-oxo-2H-pyran-5-carboxylate
CID 20054903
methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
CID 10013857
(3E,4S)-3-ethylidene-2-oxo-tetrahydropyran-4-carbaldehyde
CID 134816610
(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
methyl 5-acetyloxy-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 11299486
[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate
CID 5317027
Dimethyl cyclohexa-2,4-diene-1,2-dicarboxylate
CID 12865886
Diethyl cyclobut-2-ene-1,2-dicarboxylate
CID 23108344
Methyl 2-oxo-4-(1-oxobut-2-en-2-yl)-3,4-dihydropyran-5-carboxylate
CID 73656825
2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate
CID 88651582
Diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate
CID 89049069
7-Methyl-2-oxo-7,8-dihydrochromene-6-carbaldehyde
CID 129157015

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate (CID 177412715) is methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate is CCOC(=O)[C@H](CC=O)c1cc(C(=O)OC)coc1=O.
What is the InChIKey of methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate?
The InChIKey is GIGTWVOFTFHNDM-SECBINFHSA-N. The full InChI is InChI=1S/C13H14O7/c1-3-19-12(16)9(4-5-14)10-6-8(11(15)18-2)7-20-13(10)17/h5-7,9H,3-4H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate?
methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-1-ethoxy-1,4-dioxobutan-2-yl]-6-oxopyran-3-carboxylate is sourced from PubChem (CID 177412715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).